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	hartrees
Energy at 0K	-3532.617378
Energy at 298.15K
HF Energy	-3532.617378
Nuclear repulsion energy	394.539981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3192	3192	2.64	63.28	0.18	0.30
2	A'	1181	1181	31.40	3.24	0.49	0.65
3	A'	736	736	125.73	4.89	0.63	0.78
4	A'	612	612	21.44	14.73	0.05	0.09
5	A'	335	335	0.15	7.08	0.12	0.22
6	A'	224	224	0.01	3.57	0.46	0.63
7	A"	1215	1215	17.22	2.27	0.75	0.86
8	A"	778	778	144.47	2.85	0.75	0.86
9	A"	217	217	0.00	2.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.134	0.000
H2	-1.586	0.465	0.000
Br3	0.815	1.109	0.000
Cl4	-0.674	-1.132	1.459
Cl5	-0.674	-1.132	-1.459

	C1	H2	Br3	Cl4	Cl5
C1		1.0910	1.9393	1.7680	1.7680
H2	1.0910		2.4856	2.3476	2.3476
Br3	1.9393	2.4856		3.0606	3.0606
Cl4	1.7680	2.3476	3.0606		2.9188
Cl5	1.7680	2.3476	3.0606	2.9188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.860	H2	C1	Cl4	108.047
H2	C1	Cl5	108.047	Br3	C1	Cl4	111.207
Br3	C1	Cl5	111.207	Cl4	C1	Cl5	111.268

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.910
2	H	-0.189
3	Br	0.405
4	Cl	0.347
5	Cl	0.347

	x	y	z	Total
	-0.835	0.590	0.000	1.022
CHELPG
AIM
ESP

	x	y	z
x	8.644	1.703	0.000
y	1.703	9.958	0.000
z	0.000	0.000	10.146

<r²>	233.942
(<r²>)^1/2	15.295

All results from a given calculation for CHBrCl2 (Methane, bromodichloro-)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)